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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Ultrastructure of Critical-Gel-like Polyzwitterion–Polyoxometalate Complex Coacervates: Effects of Temperature, Salt Concentration, and Shear

The structure of unconventional complex coacervates, such as polymer-nonpolymer complex coacervates, remains less investigated than that of the conventional coacervates formed between oppositely charged polyelectrolytes with symmetric charge species. Yet, their microscopic structural organization is important to further elucidate the mechanism of liquid-liquid-phase separation processes upon complexation. In this work, we characterize the microstructural organization of complex coacervates formed between inorganic polyoxometalate (POM) and polyzwitterion by small-angle X-ray scattering (SAXS) with in situ temperature and shear control. Furthermore, despite the apparent transparent and homogeneous morphology of dense coacervates as observed by optical microscopy, our previous results (Macromolecules 2018, 51, 22, 9405-9411) suggest that dense polyzwitterion-POM coacervates exhibit critical-gel-like networks containing both complex-poor region (mesh pore) and complex-rich region (connective network). SAXS results as reported in this work support that the complex-rich region is actually in the form of loosely packed POM aggregates linked by polyzwitterion, designated as complex particles. The structure of aggregating complex particles is further examined against varied composition and salt concentrations, temperature, and shear, thanks to the high X-ray scattering contrast of POMs from that of other components in the coacervates. The complex particles in the dense coacervates appear to grow with more tightly packed POM aggregates with increasing POM-to-polyzwitterion concentration ratio, in contrast to more loosely packed POM aggregates with decreasing salt concentration. Conversely, increasing temperature could result in smaller complex particles containing more loosely packed POM aggregates, consistent with temperature-dependent viscoelasticity of dense coacervates. Furthermore, such POM-based hybrid dense coacervates exhibit intriguing strain-hardening behavior, resulting from shear-enhanced POM packing inside the complex particles. Distinct from the shear-thinning behavior of most conventional crosslinked polymeric networks, the strain-hardening property combined with thermal- and salt-responsive characteristics of polyzwitterion-POM coacervates could broaden the applications of hybrid organic-inorganic macroion coacervates as smart functional materials working under extreme environmental conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Comparison of cracking behavior of nanocrystalline Cu film on substrates of different plastic deformation mechanisms

Nanocrystalline (NC) metallic thin films on metal substrates usually undergo substantial cracking at applied strains of a few percent due to strain concentration at the film/substrate interfaces. In this work, we show that the cracking of a nanocrystalline Cu film can be significantly inhibited by a NiTi substrate. NC Cu films are deposited on 304 stainless steel, Kapton and NiTi substrates, in which plastic deformation occurs via dislocation slip, molecule chain disentanglement and collective lattice shear, respectively. NC Cu film on NiTi substrate starts to show observable cracks at an applied strain of 24%, in contrast to 6% for that on steel and 15% for that on Kapton. Further, the crack density in the film on NiTi substrate is two to three orders lower than the counterparts. The discrepancy is suggested to attribute to the reduced local strain concentration enabled by the uniform lattice shear and high strain hardening of the NiTi substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hierarchically Structured Vitrimer Biocomposites for Sustainable Manufacturing

Polymers containing dynamic covalent bonds (DCBs) exhibit thermoplastic-like flow above their topology freezing temperature (T v ) while maintaining thermoset-like properties below it, making them promising for sustainable manufacturing. However, their large-scale adoption remains limited due to challenges in accurately determining T v and achieving efficient fiber-matrix bonding in composite applications. Here, hierarchically structured epoxy-anhydride-based polyester vitrimer composites reinforced with cellulosic filaments is demonstrated, where hydroxyl groups on fiber surfaces participate directly in transesterification with the matrix. Further, this dynamic interfacial bonding delivers exceptional mechanical properties, including ≈70 MPa shear strength and >10% strain-to-failure, while enabling thermal malleability. Using a combination of nuclear magnetic resonance and nano-infrared spectroscopies, direct evidence is provided that chemical bond exchange begins well below the conventionally measured T v , supporting the hypothesis that rheologically determined T v reflects a combination of chemical exchange and frictional dynamics rather than a discrete transition. The composites demonstrate excellent processability through vacuum-assisted resin transfer molding and maintain >90% of their mechanical properties after multiple thermal reforming cycles. These findings advance both the fundamental understanding of vitrimeric transitions and the practical development of sustainable, high-performance composite materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Investigating the compressive strength and strain localization of nanotwinned nickel alloys

Sputter deposited nickel-molybdenum-tungsten (Ni-Mo-W) thin films possess a beneficial suite of properties that stem from the extremely fine growth twins that form during the deposition process. Previously these materi- als were only characterized in tension, however, in this study in situ micropillar compression and post-mortem microstructural analysis of nanotwinned Ni 84 Mo 11 W 5 micropillars were employed to measure the compressive response and elucidate the attendant deformation mechanisms. The pillars exhibit Hookean behavior to com- pressive strengths of 3-3.5 GPa and the onset of non-linear plastic flow was manifest by discrete strain bursts and highly localized shear bands. Plastic deformation was concentrated at the top of the pillar, while the bulk of the micropillar was nominally unaffected. Post-mortem investigations indicate that at sufficiently high stresses shear banding is triggered, resulting in intense and highly localized plastic deformation that led to the formation of twin-free nanocrystalline grains within highly deformed shear bands. By contrast, the regions adjacent to the shear bands were unaffected. The absence of detwinning and dislocation glide mechanisms was unexpected and in direct contrast to what has been observed in nanotwinned Cu-Al. Post-mortem observations of the Ni-Mo-W micropillars suggest that the ultrafine twins create a unique form of dislocation starvation and source-limited plasticity. The ultrahigh compressive strength is governed by the triggering of shear bands rather than the activa- tion of dislocation glide. Finally, the specialized nature of plasticity in nanotwinned Ni-Mo-W is clear, even though the precise trigger for shear band formation in nanotwinned Ni-Mo-W remains to be identified.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tailoring composition and deformation modes at the microstructural level for next generation low-cost high-strength austenitic stainless steels

The objective of this project is to enable deliberate development of cost-effective, hydrogen resistant alloys by establishing detailed relationships specific to the effects of alloy composition, short-range order (SRO), and microsegregation in the presence of hydrogen on the transition between homogeneous deformation and localized plasticity in shear bands. In collaboration with the International Institute for Carbon-Neutral Energy Research, I2CNER, at Kyushu University in Japan, we conceptualized, designed, and manufactured four austenitic alloys that maintain corrosion resistance and ensure lower cost relative to baseline commercial alloys. The mechanical properties and deformation modes of the novel alloys (KU alloys) were assessed in the presence of hydrogen (H). Correlations between composition and performance revealed that two of the KU alloys are suitable replacements for 316 steel, while another is a viable replacement for 304 steel at room temperature. We found that, in the presence of other austenite stabilizing elements namely Mn and N, replacing Ni with Cu does not lead to martensite formation as has been previously reported.1–3 Furthermore, we found that the addition of Cu leads to an earlier onset of multiple slip resulting in an relative earlier onset of a higher work hardening rate (WHR). Greater understanding of the relationships between alloy composition and SRO required the development of a novel advanced electron diffraction methodology to characterize SRO in complex FCC alloys. This innovative approach, which combines fluctuation and correlation analyses of diffuse-scattering signals, successfully differentiated between SRO and long-range ordering (LRO). Further investigations into annealed austenitic stainless steels could provide insights into manipulating SRO and its effects on material properties. Atomistic simulations provided understanding of SRO behavior that was difficult to capture experimentally. This project created the first spin cluster expansion model that is able to capture and describe SRO effects in Fe-Ni-Cr FCC alloys, accounting for the non-negligible effects of magnetism. An automated computational workflow was established to provide reliable predictions of SRO in Fe-Ni-Cr austenitic alloys, both with and without the presence of H atoms. Analysis of the propensity for SRO in Fe-Ni-Cr alloys revealed that H tends to cluster with specific, well-defined SRO domains. The computational framework is general purpose and can be extended to realistic stainless steels across diverse composition ranges. With confidence that SRO is possible in austenitic stainless steels, we developed a discrete dislocation finite element code to understand the interaction of dislocations with SRO in the presence of H. By incorporating H effects on the dislocation emission and SRO stress field we show that the critical stress for the dislocation pileup to breakthrough the SRO domain decreases in the presence of H, which directly contributes localized deformation at the macroscale. Through the simulation of a uniaxial tension test, we demonstrated that H-induced weakening of SRO stress field and H-enhanced dislocation emission can lead to the onset of shear localization at lower macroscopic strains. As a whole, this project identified three novel alloys that show improvements in performance and cost efficiency for H-facing applications by studying correlations between alloy chemistry and deformation behavior. We also made significant advancements to experimental and computational methodologies necessary to study the chemistry and distribution of SRO across a range of alloys, which in turn allowed us to demonstrate how deformation mechanisms change due to the contributions of SRO in austenitic alloys in the presence of H. The combined advancements in fundamental understanding with novel alloy development in this project has increased the viability of next generation H-technologies for the broader public through accessible low-cost alloys and accelerated development towards future H-infrastructure.

08 HYDROGEN↗
DOE OSTI2024

Kink bands promote exceptional fracture resistance in a NbTaTiHf refractory medium-entropy alloy

Single-phase body-centered cubic (bcc) refractory medium- or high-entropy alloys can retain compressive strength at elevated temperatures but suffer from extremely low tensile ductility and fracture toughness. We examined the strength and fracture toughness of a bcc refractory alloy, NbTaTiHf, from 77 to 1473 kelvin. This alloy’s behavior differed from that of comparable systems by having fracture toughness over 253 MPa·m 1/2 , which we attribute to a dynamic competition between screw and edge dislocations in controlling the plasticity at a crack tip. Whereas the glide and intersection of screw and mixed dislocations promotes strain hardening controlling uniform deformation, the coordinated slip of <111> edge dislocations with {110} and {112} glide planes prolongs nonuniform strain through formation of kink bands. These bands suppress strain hardening by reorienting microscale bands of the crystal along directions of higher resolved shear stress and continually nucleate to accommodate localized strain and distribute damage away from a crack tip.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Deformation behavior of crystalline/amorphous Al-Si nanocomposites with nanolaminate or nanofibrous microstructures

Deformation mechanisms in sputter-deposited crystalline Al/amorphous Si nanocomposites with nanolaminate or nanofibrous morphology are characterized by nanoindentation, micropillar compression testing and transmission electron microscopy (TEM). The nanofibrous composite having crystalline Al nanofibers with ~40–50 nm in length and 15–20 nm in diameter embedded in amorphous Si exhibits strain hardening to a maximum flow stress of 2.9 GPa and no shear band (SB) formation in compression up to plastic strain exceeding 24%. On the other hand, nanolaminate composite that is composed of 80 nm crystalline Al layers and 20 nm amorphous Si layers exhibits catastrophic SBs starting at plastic strains in the range of 5–10%. Cross-sectional TEM of the deformed samples reveals a high density of stacking faults and twin boundaries in Al nanofibers and no microshear bands in the nanofibrous composite, suggesting plastic deformation in amorphous Si phase and crystalline Al nanofibers. Further, molecular dynamics simulations revealed that the plastic deformation in amorphous Si phase in the cosputtered films could be favored by the decrease in flow strength of amorphous Si with increasing Al solute concentration trapped in Si.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

In Situ Micro-Pillar Compression to Examine Radiation-Induced Hardening Mechanisms of FeCrAl Alloys

Here, the effects of 5 MeV Fe 2+ ion irradiation at 300°C on the microstructure evolution and deformation behavior of a FeCrAl C26M alloy are presented. It has been found that dislocation loop density increases an order of magnitude from 1 dpa to 16 dpa irradiations, whereas, the dislocation loop size saturates with increasing damage. Micropillars, 600 nm in diameter and 1.3 µm in height, were fabricated and compressed inside grains with <001>, <011> and <111> crystallographic orientations, respectively. {112} <111> has been identified as the primary slip system in both unirradiated and irradiated alloy. The increase in yield stress after irradiation is observed with measurable variation along <001> and <011> vs. along <111>. By applying the Orowan dispersed barrier model, the increase of yield stress is found mainly due to the slip resistance of radiation generated defect loops. Detailed transmission electron microscopy (TEM) studies were performed to quantify the Burgers vector and the distribution of irradiation induced dislocations at elevated strains. It is revealed that localized shear instability is caused by avalanche slip events of ½<111> dislocations gliding out of tested pillars. Simultaneously, a large number of sessile/immobile <100> dislocations formed in the vicinity of slip band, leading to the hardening at elevated strains.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Critical Scaling of Solid Fragmentation at Quasistatic and Finite Strain Rates

Here, using two-dimensional simulations of sheared, brittle solids, we characterize the resulting fragmentation and explore its underlying critical nature. Under quasistatic loading, a power-law distribution of fragment masses emerges after fracture which grows with increasing strain. With increasing strain rate, the maximum size of a grain decreases and a shallower distribution is produced. We propose a scaling theory for distributions based on a fractal scaling of the largest mass with system size in the quasistatic limit or with a correlation length that diverges as a power of rate in the finite-rate limit. Critical exponents are measured using finite-size scaling techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Ion-beam radiation-induced Eshelby transformations: The mean and variance in hydrostatic and shear residual stresses

Ion beam plays a pivotal role in ion implantations and the fabrication of nanostructures. However, there lacks a quantitative model to describe the residual stresses associated with the ion-beam radiation. Radiation-induced residual stress/transformation strain have been mostly recognized in the hydrostatic sub strain space. Here, in this study, we use molecular dynamics (MD) simulations to show that the response of a material to irradiation is generally anisotropic that depends on the ion-beam direction, and should be described using tensorial quantities. We demonstrate that accelerator-based ion beam irradiation, combined with the intrinsic lattice anisotropy and externally induced anisotropy (such as anisotropic mechanical loadings), causes radiation-actuated shear transformation strains in addition to hydrostatic expansion. We map out these complex correlations for several materials. Radiation-induced defects are shown to be responsible for residual shear stresses in the manner of Eshelby inclusion transformation. We propose such tensorial response model should be considered for accurate nanoscale fabrication using ion-beam irradiation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

The influence of temperature on the strain-hardening behavior of Fe-22/25/28Mn-3Al-3Si TRIP/TWIP steels

In this work, the influence of temperature and stacking fault energy (SFE) on the strain-hardening behavior and critical resolved shear stress for twinning was investigated for three Fe–22/25/28Mn–3Al–3Si wt.% transformation- and twinning-induced plasticity (TRIP/TWIP) steels. The SFEs were calculated by two different methods, density functional theory and statistical thermodynamic modeling. The dislocation structure, observed at low levels of plastic deformation, transitions from “planar” to “wavy” dislocation glide with an increase in temperature, Mn content, and/or SFE. The change in dislocation glide mechanisms from planar to wavy reduces the strain hardening rate, in part due to fewer planar obstacles and greater cross slip activity. Additionally, the alloys exhibit a large decrease in strength and ductility with increasing temperature from 25 to 200 °C, attributed to a substantial reduction in the thermally activated component of the flow stress, predominate suppression of TRIP and TWIP, and a significant increase in the critical resolved shear stress for mechanical twinning. Interestingly, the increase in SFE with temperature had a rather minor influence on the critical resolved shear stress for mechanical twinning, and other temperature dependent factors which likely play a more dominant role are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Assessment of four strain energy decomposition methods for phase field fracture models using quasi-static and dynamic benchmark cases

Abstract Strain energy decomposition methods in phase field fracture models separate strain energy that contributes to fracture from that which does not. However, various decomposition methods have been proposed in the literature, and it can be difficult to determine an appropriate method for a given problem. The goal of this work is to facilitate the choice of strain decomposition method by assessing the performance of three existing methods (spectral decomposition of the stress or the strain and deviatoric decomposition of the strain) and one new method (deviatoric decomposition of the stress) with several benchmark problems. In each benchmark problem, we compare the performance of the four methods using both qualitative and quantitative metrics. In the first benchmark, we compare the predicted mechanical behavior of cracked material. We then use four quasi-static benchmark cases: a single edge notched tension test, a single edge notched shear test, a three-point bending test, and a L-shaped panel test. Finally, we use two dynamic benchmark cases: a dynamic tensile fracture test and a dynamic shear fracture test. All four methods perform well in tension, the two spectral methods perform better in compression and with mixed mode (though the stress spectral method performs the best), and all the methods show minor issues in at least one of the shear cases. In general, whether the strain or the stress is decomposed does not have a significant impact on the predicted behavior.

Zhang, Shuaifang↗
DOE OSTI2023

The mechanism of twin thickening and the elastic strain state of TWIP steel nanotwins

A Twinning Induced Plasticity (TWIP) steel with a nominal composition of Fe-16.4Mn-0.9C-0.5Si-0.05Nb-0.05V was deformed to an engineering strain of 6%. The strain around the deformation twins were mapped using the 4D-STEM technique. Strain mapping showed a large average elastic strain of approximately 6% in the directions parallel and perpendicular to the twinning direction. However, the large average strain comprised of several hot spots of even larger strains of up to 12%. These hot spots could be attributed to a high density of sessile Frank dislocations on the twin boundary and correspond to shear stresses of 1–1.5 GPa. The strain and therefore stress fields are significantly larger than other materials known to twin and are speculated to be responsible for the early thickness saturation of TWIP steel nanotwins. The ability to keep twins extremely thin helps improve grain fragmentation, i.e. the dynamic Hall–Petch effect, and underpins the large elongations and strain hardening rates in TWIP steels.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Gas Bubble Evolution in Polycrystalline UMo Fuels Under Elastic-Plastic Deformation: A Phase-Field Model With Crystal-Plasticity

In monolithic UMo fuels, the interaction between the Al cladding and large gas bubble volumetric swelling causes both elastic-plastic and creep deformation. In this work, a phase-field model of gas bubble evolution in polycrystalline UMo under elastic-plastic deformation was developed for studying the dynamic interaction between evolving gas bubble/voids and deformation. A crystal plasticity model, which assumes that the plastic strain rate is proportional to resolved shear stresses of dislocation slip systems on their slip planes, was used to describe plastic deformation in polycrystalline UMo. Xe diffusion and gas bubble evolution are driven by the minimization of chemical and deformation energies in the phase-field model, while evolving gas bubble structure was used to update the mechanical properties in the crystal plasticity model. With the developed model, we simulated the effect of gas bubble structures (different volume fractions and internal gas pressures) on stress-strain curves and the effect of local stresses on gas bubble evolution. The results show that 1) the effective Young’s modulus and yield stress decrease with the increase of gas bubble volume fraction; 2) the hardening coefficient increases with the increase of gas bubble volume fraction, especially for gas bubbles with higher internal pressure; and 3) the pressure dependence of Xe thermodynamic and kinetic properties in addition to the local stress state determine gas bubble growth or shrinkage. The simulated results can serve as a guide to improve material property models for macroscale fuel performance modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Crystal plasticity modeling and analysis for the transition from intergranular to transgranular failure in nickel-based alloy Inconel 740H at elevated temperature

The precipitation-strengthened Nickel alloy Inconel® 740H® (IN740H) exhibits increased ductility at higher applied strain rates during quasi-static tensile tests at an elevated temperature of 760°C. The examination of fracture surfaces in this context reveals a noteworthy transition of underlying fracture mechanisms from transgranular to intergranular fracture as the applied strain rate decreases from 1×10 -3 / s to 0.83×10 -4 / s . To thoroughly understand the mechanical response of IN740H under these conditions, this study develops a crystal plasticity finite element (CPFE) model. Further, this model incorporates various deformation mechanisms including dislocation slips, climb, and grain boundary sliding, which are relevant to the test conditions. The model is calibrated using data from both tensile tests at different strain rates and creep tests across a broad stress range at 760°C, enabling the accurate determination of model parameters for each mechanism. Simulation results well captured the experimental observations of different failure modes. At higher strain rates, the model shows a dominance of dislocation slip leading to heterogeneous plastic deformation and formation of transgranular shear bands causing the failure, while at lower strain rates, an increased activity of grain boundary sliding causes grain boundaries crack leading to intergranular failure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Distributed Strain Sensing based Reservoir Monitoring for Carbon Sequestration Reservoirs

Hydraulic or shear fractures propagation can significantly impact the integrity of the cap rock in carbon sequestration reservoirs. This presentation will evaluate distributed strain sensing (DSS) techniques to detect and provide early warnings for fracture propagation and cap rock integrity issues. We will highlight the advantages of DSS techniques over other methods for measuring cap rock integrity. We will then examine how the geometry of monitoring wells affects detection results and suggest optimal well designs for monitoring. Finally, we will present real-life field examples and propose future research directions.

Jin, Ge↗
DOE OSTI2022

Pressure–strain interaction. III. Particle-in-cell simulations of magnetic reconnection

How energy is converted into thermal energy in weakly collisional and collisionless plasma processes, such as magnetic reconnection and plasma turbulence, has recently been the subject of intense scrutiny. The pressure–strain interaction has emerged as an important piece, as it describes the rate of conversion between bulk flow and thermal energy density. In two companion studies, we presented an alternate decomposition of the pressure–strain interaction to isolate the effects of converging/diverging flow and flow shear instead of compressible and incompressible flow, and we derived the pressure–strain interaction in magnetic field-aligned coordinates. Here, we use these results to study pressure–strain interaction during two-dimensional anti-parallel magnetic reconnection. We perform particle-in-cell simulations and plot the decompositions in both Cartesian and magnetic field-aligned coordinates. We identify the mechanisms contributing to positive and negative pressure–strain interaction during reconnection. Furthermore, this study provides a roadmap for interpreting numerical and observational data of the pressure–strain interaction, which should be important for studies of reconnection, turbulence, and collisionless shocks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Stress field and interaction forces between dislocations and precipitate distributions

A computational method is developed for calculation of the stress field and interaction forces between dislocations and precipitates of arbitrary shape and distribution. The internal stress generated by precipitates due to coherency strain is implemented within the discrete dislocation dynamics (DDD) framework. The s-version finite element method (s-FEM), which models a precipitate of arbitrary shape using a local mesh is used to calculate coherency stress fields. The method facilitates meshing precipitate volumes of arbitrary geometry, and multiple local meshes can be superimposed at various positions of the global mesh. Accuracy and convergence conditions of the method are established. For a single precipiate, the method is shown to be 3.5 times faster than a standard FEM calculation for the same accuracy, and the gain in speed increases with the number of precipitates. The CRSS of spherical precipitates is found to be higher than disk-shaped precipitates of the same volume fraction.

42 ENGINEERING↗